(2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide

C25H30F4N4O2 — CID 89010147

IUPAC(2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide
SMILESC=C/C(C(=O)NCC(O)(CN(CC)Cc1ccccc1)C(F)(F)F)=C(/N)N(C)c1ccc(F)cc1
InChIInChI=1S/C25H30F4N4O2/c1-4-21(22(30)32(3)20-13-11-19(26)12-14-20)23(34)31-16-24(35,25(27,28)29)17-33(5-2)15-18-9-7-6-8-10-18/h4,6-14,35H,1,5,15-17,30H2,2-3H3,(H,31,34)/b22-21+
InChIKeyPNHMEQOWNQIIEQ-QURGRASLSA-N
MW494.53 g/mol
LogP3.55
Rot. Bonds11

About (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide

(2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide (PubChem CID 89010147) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide.

Molecular Properties

Compound Name(2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide
PubChem CID89010147
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name(2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide
SMILESC=C/C(C(=O)NCC(O)(CN(CC)Cc1ccccc1)C(F)(F)F)=C(/N)N(C)c1ccc(F)cc1
InChIInChI=1S/C25H30F4N4O2/c1-4-21(22(30)32(3)20-13-11-19(26)12-14-20)23(34)31-16-24(35,25(27,28)29)17-33(5-2)15-18-9-7-6-8-10-18/h4,6-14,35H,1,5,15-17,30H2,2-3H3,(H,31,34)/b22-21+
InChIKeyPNHMEQOWNQIIEQ-QURGRASLSA-N
XLogP3.55
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(ethyl)amino]-1-(4-fluorophenyl)ethanone
CID 60649817
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
2-[benzyl(ethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 78787355
3-[benzyl(ethyl)amino]-2,2-difluoropropan-1-ol
CID 143474045
N,N-dimethyl-1-phenylmethanamine;prop-2-enamide
CID 174647778
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
N-benzyl-N-methyl-2-(prop-1-en-2-yloxymethoxy)ethanamine
CID 22974533
(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide
CID 110308997
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
N-[(4-fluorophenyl)methyl]-N'-methyl-N'-phenyloxamide
CID 87039327
N'-benzyl-N'-ethyl-N-[(4-fluorophenyl)methyl]oxamide
CID 108523264
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide?
The IUPAC name of (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide (CID 89010147) is (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide.
What is the SMILES notation for (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide?
The canonical SMILES for (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide is C=C/C(C(=O)NCC(O)(CN(CC)Cc1ccccc1)C(F)(F)F)=C(/N)N(C)c1ccc(F)cc1.
What is the InChIKey of (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide?
The InChIKey is PNHMEQOWNQIIEQ-QURGRASLSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c1-4-21(22(30)32(3)20-13-11-19(26)12-14-20)23(34)31-16-24(35,25(27,28)29)17-33(5-2)15-18-9-7-6-8-10-18/h4,6-14,35H,1,5,15-17,30H2,2-3H3,(H,31,34)/b22-21+.
What are the key properties of (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide?
(2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide has a molecular weight of 494.53 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino-(4-fluoro-N-methylanilino)methylidene]-N-[2-[[benzyl(ethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]but-3-enamide is sourced from PubChem (CID 89010147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).